data_A1L6K
# 
_chem_comp.id                                    A1L6K 
_chem_comp.name                                  "~{N}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H31 F N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-29 
_chem_comp.pdbx_modified_date                    2025-10-03 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        658.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6K 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KRZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1L6K C10 C1  C 0 1 Y N N N N N 15.992 -4.199  18.968 -7.534  -1.403 -0.090 C10 A1L6K 1  
A1L6K C11 C2  C 0 1 Y N N N N N 13.906 -3.288  16.479 -5.039  0.243  0.783  C11 A1L6K 2  
A1L6K C12 C3  C 0 1 Y N N N N N 12.697 -3.457  15.826 -4.533  0.363  2.078  C12 A1L6K 3  
A1L6K C13 C4  C 0 1 Y N N N N N 11.778 -2.427  15.717 -4.538  1.591  2.706  C13 A1L6K 4  
A1L6K C14 C5  C 0 1 Y N N N N N 12.060 -1.201  16.287 -5.043  2.702  2.055  C14 A1L6K 5  
A1L6K C15 C6  C 0 1 Y N N N N N 13.254 -1.011  16.954 -5.546  2.590  0.771  C15 A1L6K 6  
A1L6K C16 C7  C 0 1 Y N N N N N 14.180 -2.051  17.059 -5.542  1.369  0.130  C16 A1L6K 7  
A1L6K C21 C8  C 0 1 Y N N N N N 17.215 -4.289  19.670 -8.647  -2.121 -0.470 C21 A1L6K 8  
A1L6K C22 C9  C 0 1 N N N N N N 18.153 -3.449  21.760 -11.126 -1.792 -0.328 C22 A1L6K 9  
A1L6K C24 C10 C 0 1 Y N N N N N 13.415 -5.393  12.279 -0.594  -0.453 0.348  C24 A1L6K 10 
A1L6K C25 C11 C 0 1 Y N N N N N 12.148 -5.800  11.901 0.057   -0.265 -0.862 C25 A1L6K 11 
A1L6K C26 C12 C 0 1 Y N N N N N 11.890 -6.109  10.573 1.429   -0.116 -0.893 C26 A1L6K 12 
A1L6K C27 C13 C 0 1 Y N N N N N 12.899 -6.011  9.632  2.158   -0.155 0.289  C27 A1L6K 13 
A1L6K C28 C14 C 0 1 Y N N N N N 14.171 -5.598  10.002 1.506   -0.344 1.500  C28 A1L6K 14 
A1L6K C36 C15 C 0 1 N N N N N N 12.770 -6.815  5.795  5.585   0.858  -0.770 C36 A1L6K 15 
A1L6K C37 C16 C 0 1 N N N N N N 11.414 -7.172  5.651  6.562   0.090  0.019  C37 A1L6K 16 
A1L6K C40 C17 C 0 1 N N N N N N 13.327 -6.902  4.498  6.315   1.634  -1.649 C40 A1L6K 17 
A1L6K O41 O1  O 0 1 N N N N N N 10.602 -7.221  6.513  6.316   -0.714 0.899  O41 A1L6K 18 
A1L6K C42 C18 C 0 1 Y N N N N N 9.974  -7.839  3.790  9.005   -0.038 0.052  C42 A1L6K 19 
A1L6K C43 C19 C 0 1 N N N N N N 12.480 -7.492  2.263  8.720   2.029  -2.183 C43 A1L6K 20 
A1L6K C01 C20 C 0 1 Y N N N N N 15.054 -5.572  15.549 -3.864  -1.862 -0.297 C01 A1L6K 21 
A1L6K C02 C21 C 0 1 Y N N N N N 15.985 -6.435  16.099 -4.374  -3.024 -0.902 C02 A1L6K 22 
A1L6K C04 C22 C 0 1 Y N N N N N 15.928 -7.812  14.221 -2.215  -3.736 -1.252 C04 A1L6K 23 
A1L6K C06 C23 C 0 1 Y N N N N N 14.575 -5.918  14.254 -2.478  -1.704 -0.198 C06 A1L6K 24 
A1L6K C07 C24 C 0 1 Y N N N N N 14.862 -4.500  16.562 -5.037  -1.071 0.102  C07 A1L6K 25 
A1L6K C08 C25 C 0 1 Y N N N N N 15.719 -4.884  17.624 -6.126  -1.803 -0.285 C08 A1L6K 26 
A1L6K C17 C26 C 0 1 N N N N N N 13.505 0.365   17.572 -6.095  3.806  0.070  C17 A1L6K 27 
A1L6K C18 C27 C 0 1 Y N N N N N 15.167 -3.397  19.788 -7.989  -0.213 0.516  C18 A1L6K 28 
A1L6K C29 C28 C 0 1 Y N N N N N 14.429 -5.280  11.331 0.133   -0.487 1.530  C29 A1L6K 29 
A1L6K C32 C29 C 0 1 N N N N N N 15.129 1.532   18.815 -5.552  5.516  -1.557 C32 A1L6K 30 
A1L6K C33 C30 C 0 1 N N N N N N 15.231 1.494   16.451 -4.007  5.021  0.241  C33 A1L6K 31 
A1L6K C34 C31 C 0 1 N N N N N N 13.447 -6.422  7.110  4.123   0.805  -0.649 C34 A1L6K 32 
A1L6K C44 C32 C 0 1 Y N N N N N 9.697  -9.187  3.641  9.105   -0.502 1.357  C44 A1L6K 33 
A1L6K C45 C33 C 0 1 Y N N N N N 8.508  -9.570  3.054  10.311  -0.985 1.826  C45 A1L6K 34 
A1L6K C46 C34 C 0 1 Y N N N N N 7.621  -8.601  2.625  11.420  -1.006 0.996  C46 A1L6K 35 
A1L6K C47 C35 C 0 1 Y N N N N N 7.896  -7.253  2.769  11.321  -0.543 -0.306 C47 A1L6K 36 
A1L6K C48 C36 C 0 1 Y N N N N N 9.088  -6.870  3.357  10.116  -0.065 -0.780 C48 A1L6K 37 
A1L6K F49 F1  F 0 1 N N N N N N 6.462  -8.989  2.047  12.600  -1.472 1.458  F49 A1L6K 38 
A1L6K N03 N1  N 0 1 Y N N N N N 16.404 -7.537  15.422 -3.513  -3.927 -1.362 N03 A1L6K 39 
A1L6K N05 N2  N 0 1 Y N N N N N 15.022 -7.020  13.645 -1.697  -2.664 -0.682 N05 A1L6K 40 
A1L6K N19 N3  N 0 1 Y N N N N N 15.879 -3.066  20.841 -9.295  -0.221 0.497  N19 A1L6K 41 
A1L6K N20 N4  N 0 1 Y N N N N N 17.098 -3.600  20.771 -9.731  -1.403 -0.113 N20 A1L6K 42 
A1L6K N30 N5  N 0 1 N N N N N N 12.549 -6.356  8.256  3.551   -0.010 0.258  N30 A1L6K 43 
A1L6K N31 N6  N 0 1 N N N N N N 14.915 0.713   17.633 -5.017  4.471  -0.674 N31 A1L6K 44 
A1L6K N38 N7  N 0 1 N N N N N N 11.225 -7.433  4.391  7.783   0.452  -0.425 N38 A1L6K 45 
A1L6K N39 N8  N 0 1 N N N N N N 12.349 -7.278  3.694  7.624   1.396  -1.444 N39 A1L6K 46 
A1L6K O09 O2  O 0 1 Y N N N N N 16.340 -5.981  17.307 -5.716  -2.945 -0.872 O09 A1L6K 47 
A1L6K O23 O3  O 0 1 N N N N N N 13.629 -5.082  13.638 -1.945  -0.599 0.378  O23 A1L6K 48 
A1L6K O35 O4  O 0 1 N N N N N N 14.607 -6.188  7.165  3.428   1.498  -1.369 O35 A1L6K 49 
A1L6K H1  H1  H 0 1 N N N N N N 12.465 -4.417  15.390 -4.139  -0.504 2.587  H1  A1L6K 50 
A1L6K H2  H2  H 0 1 N N N N N N 10.848 -2.581  15.190 -4.147  1.684  3.708  H2  A1L6K 51 
A1L6K H3  H3  H 0 1 N N N N N N 11.348 -0.392  16.211 -5.044  3.662  2.551  H3  A1L6K 52 
A1L6K H4  H4  H 0 1 N N N N N N 15.108 -1.897  17.589 -5.931  1.283  -0.874 H4  A1L6K 53 
A1L6K H5  H5  H 0 1 N N N N N N 18.092 -4.833  19.351 -8.651  -3.082 -0.963 H5  A1L6K 54 
A1L6K H6  H6  H 0 1 N N N N N N 17.793 -2.820  22.588 -11.482 -2.358 0.533  H6  A1L6K 55 
A1L6K H7  H7  H 0 1 N N N N N N 18.436 -4.439  22.148 -11.738 -0.899 -0.454 H7  A1L6K 56 
A1L6K H8  H8  H 0 1 N N N N N N 19.028 -2.974  21.293 -11.198 -2.411 -1.223 H8  A1L6K 57 
A1L6K H9  H9  H 0 1 N N N N N N 11.362 -5.877  12.637 -0.510  -0.235 -1.781 H9  A1L6K 58 
A1L6K H10 H10 H 0 1 N N N N N N 10.902 -6.426  10.274 1.936   0.031  -1.835 H10 A1L6K 59 
A1L6K H11 H11 H 0 1 N N N N N N 14.955 -5.524  9.263  2.072   -0.375 2.419  H11 A1L6K 60 
A1L6K H12 H12 H 0 1 N N N N N N 14.351 -6.701  4.220  5.904   2.316  -2.378 H12 A1L6K 61 
A1L6K H13 H13 H 0 1 N N N N N N 13.517 -7.291  1.955  9.024   1.383  -3.007 H13 A1L6K 62 
A1L6K H14 H14 H 0 1 N N N N N N 12.221 -8.534  2.023  8.385   2.988  -2.577 H14 A1L6K 63 
A1L6K H15 H15 H 0 1 N N N N N N 11.801 -6.813  1.727  9.566   2.186  -1.514 H15 A1L6K 64 
A1L6K H16 H16 H 0 1 N N N N N N 16.277 -8.690  13.698 -1.546  -4.492 -1.637 H16 A1L6K 65 
A1L6K H17 H17 H 0 1 N N N N N N 12.983 1.121   16.967 -6.880  3.503  -0.622 H17 A1L6K 66 
A1L6K H18 H18 H 0 1 N N N N N N 13.099 0.369   18.594 -6.506  4.496  0.807  H18 A1L6K 67 
A1L6K H19 H19 H 0 1 N N N N N N 14.145 -3.111  19.587 -7.366  0.569  0.924  H19 A1L6K 68 
A1L6K H20 H20 H 0 1 N N N N N N 15.413 -4.946  11.627 -0.374  -0.634 2.472  H20 A1L6K 69 
A1L6K H21 H21 H 0 1 N N N N N N 14.891 0.946   19.715 -6.076  6.262  -0.960 H21 A1L6K 70 
A1L6K H22 H22 H 0 1 N N N N N N 16.181 1.853   18.853 -4.733  5.991  -2.095 H22 A1L6K 71 
A1L6K H23 H23 H 0 1 N N N N N N 14.477 2.417   18.771 -6.245  5.069  -2.270 H23 A1L6K 72 
A1L6K H24 H24 H 0 1 N N N N N N 16.295 1.773   16.469 -3.577  4.214  0.834  H24 A1L6K 73 
A1L6K H25 H25 H 0 1 N N N N N N 15.024 0.897   15.551 -3.220  5.507  -0.336 H25 A1L6K 74 
A1L6K H26 H26 H 0 1 N N N N N N 14.613 2.404   16.437 -4.475  5.749  0.903  H26 A1L6K 75 
A1L6K H27 H27 H 0 1 N N N N N N 10.403 -9.930  3.980  8.241   -0.486 2.005  H27 A1L6K 76 
A1L6K H28 H28 H 0 1 N N N N N N 8.273  -10.617 2.931  10.390  -1.346 2.840  H28 A1L6K 77 
A1L6K H29 H29 H 0 1 N N N N N N 7.190  -6.510  2.427  12.187  -0.560 -0.951 H29 A1L6K 78 
A1L6K H30 H30 H 0 1 N N N N N N 9.325  -5.823  3.477  10.039  0.296  -1.795 H30 A1L6K 79 
A1L6K H31 H31 H 0 1 N N N N N N 11.588 -6.570  8.081  4.103   -0.497 0.890  H31 A1L6K 80 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1L6K F49 C46 SING N N 1  
A1L6K C43 N39 SING N N 2  
A1L6K C46 C47 DOUB Y N 3  
A1L6K C46 C45 SING Y N 4  
A1L6K C47 C48 SING Y N 5  
A1L6K C45 C44 DOUB Y N 6  
A1L6K C48 C42 DOUB Y N 7  
A1L6K C44 C42 SING Y N 8  
A1L6K N39 N38 SING N N 9  
A1L6K N39 C40 SING N N 10 
A1L6K C42 N38 SING N N 11 
A1L6K N38 C37 SING N N 12 
A1L6K C40 C36 DOUB N N 13 
A1L6K C37 C36 SING N N 14 
A1L6K C37 O41 DOUB N N 15 
A1L6K C36 C34 SING N N 16 
A1L6K C34 O35 DOUB N N 17 
A1L6K C34 N30 SING N N 18 
A1L6K N30 C27 SING N N 19 
A1L6K C27 C28 DOUB Y N 20 
A1L6K C27 C26 SING Y N 21 
A1L6K C28 C29 SING Y N 22 
A1L6K C26 C25 DOUB Y N 23 
A1L6K C29 C24 DOUB Y N 24 
A1L6K C25 C24 SING Y N 25 
A1L6K C24 O23 SING N N 26 
A1L6K O23 C06 SING N N 27 
A1L6K N05 C04 DOUB Y N 28 
A1L6K N05 C06 SING Y N 29 
A1L6K C04 N03 SING Y N 30 
A1L6K C06 C01 DOUB Y N 31 
A1L6K N03 C02 DOUB Y N 32 
A1L6K C01 C02 SING Y N 33 
A1L6K C01 C07 SING Y N 34 
A1L6K C13 C12 DOUB Y N 35 
A1L6K C13 C14 SING Y N 36 
A1L6K C12 C11 SING Y N 37 
A1L6K C02 O09 SING Y N 38 
A1L6K C14 C15 DOUB Y N 39 
A1L6K C33 N31 SING N N 40 
A1L6K C11 C07 SING N N 41 
A1L6K C11 C16 DOUB Y N 42 
A1L6K C07 C08 DOUB Y N 43 
A1L6K C15 C16 SING Y N 44 
A1L6K C15 C17 SING N N 45 
A1L6K O09 C08 SING Y N 46 
A1L6K C17 N31 SING N N 47 
A1L6K C08 C10 SING N N 48 
A1L6K N31 C32 SING N N 49 
A1L6K C10 C21 DOUB Y N 50 
A1L6K C10 C18 SING Y N 51 
A1L6K C21 N20 SING Y N 52 
A1L6K C18 N19 DOUB Y N 53 
A1L6K N20 N19 SING Y N 54 
A1L6K N20 C22 SING N N 55 
A1L6K C12 H1  SING N N 56 
A1L6K C13 H2  SING N N 57 
A1L6K C14 H3  SING N N 58 
A1L6K C16 H4  SING N N 59 
A1L6K C21 H5  SING N N 60 
A1L6K C22 H6  SING N N 61 
A1L6K C22 H7  SING N N 62 
A1L6K C22 H8  SING N N 63 
A1L6K C25 H9  SING N N 64 
A1L6K C26 H10 SING N N 65 
A1L6K C28 H11 SING N N 66 
A1L6K C40 H12 SING N N 67 
A1L6K C43 H13 SING N N 68 
A1L6K C43 H14 SING N N 69 
A1L6K C43 H15 SING N N 70 
A1L6K C04 H16 SING N N 71 
A1L6K C17 H17 SING N N 72 
A1L6K C17 H18 SING N N 73 
A1L6K C18 H19 SING N N 74 
A1L6K C29 H20 SING N N 75 
A1L6K C32 H21 SING N N 76 
A1L6K C32 H22 SING N N 77 
A1L6K C32 H23 SING N N 78 
A1L6K C33 H24 SING N N 79 
A1L6K C33 H25 SING N N 80 
A1L6K C33 H26 SING N N 81 
A1L6K C44 H27 SING N N 82 
A1L6K C45 H28 SING N N 83 
A1L6K C47 H29 SING N N 84 
A1L6K C48 H30 SING N N 85 
A1L6K N30 H31 SING N N 86 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1L6K InChI            InChI                1.06  "InChI=1S/C36H31FN8O4/c1-42(2)18-22-6-5-7-23(16-22)30-31-34(38-21-39-35(31)49-32(30)24-17-40-43(3)19-24)48-28-14-10-26(11-15-28)41-33(46)29-20-44(4)45(36(29)47)27-12-8-25(37)9-13-27/h5-17,19-21H,18H2,1-4H3,(H,41,46)" 
A1L6K InChIKey         InChI                1.06  WOAZQVRBSBTOAN-UHFFFAOYSA-N                                                                                                                                                                                              
A1L6K SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)c7"                                                                                                                                 
A1L6K SMILES           CACTVS               3.385 "CN(C)Cc1cccc(c1)c2c(oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c23)c7cnn(C)c7"                                                                                                                                 
A1L6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)CN(C)C"                                                                                                                                 
A1L6K SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)CN(C)C"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L6K 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[4-[5-[3-[(dimethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6K "Create component" 2024-11-29 PDBJ 
A1L6K "Initial release"  2025-10-08 RCSB 
# 
